smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[N@@H+](C)CCCc1ccccc1 34101753 537791066 /nfs/dbraw/zinc/79/10/66/537791066.db2.gz DTJXMWLKOPLSDF-UHFFFAOYSA-N 1 1 191.318 2.959 20 0 AFADMO CCCCC[N@H+]1CCC[C@@H](C)C1 33951188 537791757 /nfs/dbraw/zinc/79/17/57/537791757.db2.gz ZKXXDEBBTSZAEV-LLVKDONJSA-N 1 1 169.312 2.909 20 0 AFADMO Cc1ccc(C[N@@H+]2CC=CCC2)cc1 34754699 537793567 /nfs/dbraw/zinc/79/35/67/537793567.db2.gz OGFUSMLKFOTXMO-UHFFFAOYSA-N 1 1 187.286 2.757 20 0 AFADMO CCCCC[N@H+]1CCC[C@H](C)C1 33951187 537793653 /nfs/dbraw/zinc/79/36/53/537793653.db2.gz ZKXXDEBBTSZAEV-NSHDSACASA-N 1 1 169.312 2.909 20 0 AFADMO CCCC[N@H+]1CCC[C@@H](C)C1 33951166 537793924 /nfs/dbraw/zinc/79/39/24/537793924.db2.gz WARDRXLFJRAMNM-SNVBAGLBSA-N 1 1 155.285 2.518 20 0 AFADMO CCCC[N@H+]1CCCC[C@@H]1C 33951163 537794012 /nfs/dbraw/zinc/79/40/12/537794012.db2.gz PHLTYBSRSKCOOU-JTQLQIEISA-N 1 1 155.285 2.661 20 0 AFADMO CCCC[N@H+]1CCCC[C@H]1C 33951164 537794035 /nfs/dbraw/zinc/79/40/35/537794035.db2.gz PHLTYBSRSKCOOU-SNVBAGLBSA-N 1 1 155.285 2.661 20 0 AFADMO CC(C)=CC[N@@H+]1CC=C(C)CC1 38892393 537830763 /nfs/dbraw/zinc/83/07/63/537830763.db2.gz YRTLZPNJWGZSIU-UHFFFAOYSA-N 1 1 165.280 2.605 20 0 AFADMO CCCC[N@@H+](C)Cc1cccs1 41392506 537840029 /nfs/dbraw/zinc/84/00/29/537840029.db2.gz CUDUCEKDJJXEPP-UHFFFAOYSA-N 1 1 183.320 2.980 20 0 AFADMO CCCC[N@@H+](C)Cc1ccco1 41392360 537840203 /nfs/dbraw/zinc/84/02/03/537840203.db2.gz ZPPQVSLMEOTICS-UHFFFAOYSA-N 1 1 167.252 2.512 20 0 AFADMO C[C@@H]1CCC[N@H+](C2CCCC2)C1 41362659 537840678 /nfs/dbraw/zinc/84/06/78/537840678.db2.gz GAUHANOBHHOECC-SNVBAGLBSA-N 1 1 167.296 2.661 20 0 AFADMO C[C@H]1C[C@@H](C)C[N@H+](C2CCCC2)C1 41362841 537841711 /nfs/dbraw/zinc/84/17/11/537841711.db2.gz WYTYTNYSONSQNT-PHIMTYICSA-N 1 1 181.323 2.907 20 0 AFADMO CCCC[N@H+]1C[C@@H](C)C[C@@H](C)C1 41362812 537842136 /nfs/dbraw/zinc/84/21/36/537842136.db2.gz KCCPRDCGBQXUSJ-PHIMTYICSA-N 1 1 169.312 2.764 20 0 AFADMO C[C@H]1CCC[N@H+](C2CCCC2)C1 41362661 537842162 /nfs/dbraw/zinc/84/21/62/537842162.db2.gz GAUHANOBHHOECC-JTQLQIEISA-N 1 1 167.296 2.661 20 0 AFADMO CC(C)CCC[N@H+]1CCC[C@H]1C 114529695 537967357 /nfs/dbraw/zinc/96/73/57/537967357.db2.gz QAFANNLASJOFQJ-LLVKDONJSA-N 1 1 169.312 2.907 20 0 AFADMO CC(C)CCC[N@H+]1CCC[C@@H]1C 114529693 537969035 /nfs/dbraw/zinc/96/90/35/537969035.db2.gz QAFANNLASJOFQJ-NSHDSACASA-N 1 1 169.312 2.907 20 0 AFADMO Cc1cc[nH+]c(N2CCCCCC2)c1 139382974 537988719 /nfs/dbraw/zinc/98/87/19/537988719.db2.gz SDJPGJUUWOZUCJ-UHFFFAOYSA-N 1 1 190.290 2.770 20 0 AFADMO CC(C)[N@H+]1CCc2cc(F)ccc2C1 142429592 537994331 /nfs/dbraw/zinc/99/43/31/537994331.db2.gz OKPVMISECHMDHV-UHFFFAOYSA-N 1 1 193.265 2.592 20 0 AFADMO C[C@H]1CCC[N@H+]1Cc1ccc(F)cc1 140112016 537995010 /nfs/dbraw/zinc/99/50/10/537995010.db2.gz XKGLXSOWYBJWHY-JTQLQIEISA-N 1 1 193.265 2.810 20 0 AFADMO C[C@@H]1CCC[N@H+]1Cc1ccc(F)cc1 140111869 537995709 /nfs/dbraw/zinc/99/57/09/537995709.db2.gz XKGLXSOWYBJWHY-SNVBAGLBSA-N 1 1 193.265 2.810 20 0 AFADMO CCCC[N@H+]1CC[C@@H](CC)C1 147136295 538002981 /nfs/dbraw/zinc/00/29/81/538002981.db2.gz BDYKXCGVRQVGJS-SNVBAGLBSA-N 1 1 155.285 2.518 20 0 AFADMO CC(C)[N@@H+](C)CCC(C)(C)C 146010192 537999551 /nfs/dbraw/zinc/99/95/51/537999551.db2.gz ZAVVWAZNCLIGRU-UHFFFAOYSA-N 1 1 157.301 2.763 20 0 AFADMO CCC[N@@H+](C)CC(CC)CC 145863261 538001192 /nfs/dbraw/zinc/00/11/92/538001192.db2.gz YJXIQTJYQTWBPN-UHFFFAOYSA-N 1 1 157.301 2.764 20 0 AFADMO CC[C@@H]1Cc2ccccc2C[N@H+]1CC 148090753 538002881 /nfs/dbraw/zinc/00/28/81/538002881.db2.gz UNNPGDYPTAXOCI-CYBMUJFWSA-N 1 1 189.302 2.843 20 0 AFADMO CC[C@H](C)C[N@H+]1CCC[C@@H]1CC 147597153 538003170 /nfs/dbraw/zinc/00/31/70/538003170.db2.gz YSFKPLXBRPKSDL-QWRGUYRKSA-N 1 1 169.312 2.907 20 0 AFADMO CC(C)(C)[C@@H]1CCC[N@H+]1CC1CC1 147405121 538003181 /nfs/dbraw/zinc/00/31/81/538003181.db2.gz UGEGOARYOJRRKP-NSHDSACASA-N 1 1 181.323 2.907 20 0 AFADMO CCCC[C@@H](C)[N@@H+](C)CC 147231500 538003362 /nfs/dbraw/zinc/00/33/62/538003362.db2.gz QLPOBUIRFXAKEO-SECBINFHSA-N 1 1 143.274 2.517 20 0 AFADMO CC(C)(C)[C@H]1CCC[N@H+]1CC1CC1 147405336 538003392 /nfs/dbraw/zinc/00/33/92/538003392.db2.gz UGEGOARYOJRRKP-LLVKDONJSA-N 1 1 181.323 2.907 20 0 AFADMO COC[C@H]1CCC[N@H+]1CCCC(C)C 147590975 538003782 /nfs/dbraw/zinc/00/37/82/538003782.db2.gz SJUBKSRTZDXPRN-GFCCVEGCSA-N 1 1 199.338 2.533 20 0 AFADMO CC[C@@H]1CCCC[N@H+]1CC1CC1 148009920 538003816 /nfs/dbraw/zinc/00/38/16/538003816.db2.gz KEHMJPLDXWPHEP-LLVKDONJSA-N 1 1 167.296 2.661 20 0 AFADMO CC[C@H]1CCCC[N@H+]1CC1CC1 148010140 538003823 /nfs/dbraw/zinc/00/38/23/538003823.db2.gz KEHMJPLDXWPHEP-NSHDSACASA-N 1 1 167.296 2.661 20 0 AFADMO CC[C@H]1Cc2ccccc2C[N@H+]1CC 148090947 538004671 /nfs/dbraw/zinc/00/46/71/538004671.db2.gz UNNPGDYPTAXOCI-ZDUSSCGKSA-N 1 1 189.302 2.843 20 0 AFADMO CCCC[C@H](C)[N@@H+](C)CC 147231665 538004831 /nfs/dbraw/zinc/00/48/31/538004831.db2.gz QLPOBUIRFXAKEO-VIFPVBQESA-N 1 1 143.274 2.517 20 0 AFADMO CC[C@H]1CCC[N@@H+]1C[C@H](C)CC 147596931 538005029 /nfs/dbraw/zinc/00/50/29/538005029.db2.gz YSFKPLXBRPKSDL-MNOVXSKESA-N 1 1 169.312 2.907 20 0 AFADMO CCCC[N@@H+](C)[C@H](C)CC 148934448 538007504 /nfs/dbraw/zinc/00/75/04/538007504.db2.gz SVUNCLVBXBQKAL-SECBINFHSA-N 1 1 143.274 2.517 20 0 AFADMO CC(C)CC[N@H+]1CCCC[C@H]1C 148566765 538007515 /nfs/dbraw/zinc/00/75/15/538007515.db2.gz OQMURAPMKVQYLN-LLVKDONJSA-N 1 1 169.312 2.907 20 0 AFADMO CC(C)[N@H+]1CC[C@@H]1c1cccc(F)c1 149855141 538007682 /nfs/dbraw/zinc/00/76/82/538007682.db2.gz PHPJPCOLUNWBRI-GFCCVEGCSA-N 1 1 193.265 2.981 20 0 AFADMO CCCCC[N@H+]1CCC[C@H]1C 148513240 538007718 /nfs/dbraw/zinc/00/77/18/538007718.db2.gz WMCRSGLJMNXTHQ-SNVBAGLBSA-N 1 1 155.285 2.661 20 0 AFADMO CCC[N@@H+](CC)Cc1ccc(O)cc1 149715175 538007759 /nfs/dbraw/zinc/00/77/59/538007759.db2.gz KXXPECMLDHGGGP-UHFFFAOYSA-N 1 1 193.290 2.624 20 0 AFADMO CC[C@H]1CCC[N@@H+](CC2CC2)C1 149989253 538008713 /nfs/dbraw/zinc/00/87/13/538008713.db2.gz RQKQFSPCUGWOGH-JTQLQIEISA-N 1 1 167.296 2.518 20 0 AFADMO CCC(CC)C[N@@H+](C)C(C)C 149403144 538008930 /nfs/dbraw/zinc/00/89/30/538008930.db2.gz CMCYUPYQDBHXPN-UHFFFAOYSA-N 1 1 157.301 2.763 20 0 AFADMO CC[C@@H]1CCC[N@@H+](CC2CC2)C1 149986948 538009210 /nfs/dbraw/zinc/00/92/10/538009210.db2.gz RQKQFSPCUGWOGH-SNVBAGLBSA-N 1 1 167.296 2.518 20 0 AFADMO CC(C)CC[N@H+]1CCCC[C@@H]1C 148566534 538009226 /nfs/dbraw/zinc/00/92/26/538009226.db2.gz OQMURAPMKVQYLN-NSHDSACASA-N 1 1 169.312 2.907 20 0 AFADMO C[N@@H+](CC(C)(C)C)C1CCCC1 149906330 538009427 /nfs/dbraw/zinc/00/94/27/538009427.db2.gz YLLYANHUBFPMOT-UHFFFAOYSA-N 1 1 169.312 2.907 20 0 AFADMO CC(C)C[N@@H+](C)C1CCCCC1 148831311 538009510 /nfs/dbraw/zinc/00/95/10/538009510.db2.gz RHUNCHKARAQZIG-UHFFFAOYSA-N 1 1 169.312 2.907 20 0 AFADMO CCCCC[N@H+]1CCC[C@@H]1C 148513035 538009727 /nfs/dbraw/zinc/00/97/27/538009727.db2.gz WMCRSGLJMNXTHQ-JTQLQIEISA-N 1 1 155.285 2.661 20 0 AFADMO CC(C)[N@H+]1CC[C@H]1c1cccc(F)c1 149855289 538010176 /nfs/dbraw/zinc/01/01/76/538010176.db2.gz PHPJPCOLUNWBRI-LBPRGKRZSA-N 1 1 193.265 2.981 20 0 AFADMO CCCC[N@@H+](CC)Cc1ccncc1 149732330 538010805 /nfs/dbraw/zinc/01/08/05/538010805.db2.gz AASHFTFTXMVPNZ-UHFFFAOYSA-N 1 1 192.306 2.704 20 0 AFADMO CC[N@H+]1CCCC[C@H]1CC(C)C 150294181 538012869 /nfs/dbraw/zinc/01/28/69/538012869.db2.gz HYDDVLIGHROCEQ-NSHDSACASA-N 1 1 169.312 2.907 20 0 AFADMO CCCN(CC)c1cc(C)cc[nH+]1 150275992 538013727 /nfs/dbraw/zinc/01/37/27/538013727.db2.gz IBEWTEGCQICTEX-UHFFFAOYSA-N 1 1 178.279 2.626 20 0 AFADMO CC[N@H+]1CCCC[C@@H]1CC(C)C 150293981 538014153 /nfs/dbraw/zinc/01/41/53/538014153.db2.gz HYDDVLIGHROCEQ-LLVKDONJSA-N 1 1 169.312 2.907 20 0 AFADMO CCCC[N@@H+](C)[C@@H](C)CC 150229975 538015307 /nfs/dbraw/zinc/01/53/07/538015307.db2.gz SVUNCLVBXBQKAL-VIFPVBQESA-N 1 1 143.274 2.517 20 0 AFADMO CC(C)C[C@@H]1CCC[N@H+]1CC1CC1 165181286 538148690 /nfs/dbraw/zinc/14/86/90/538148690.db2.gz LPIPZULHSSJBCJ-LBPRGKRZSA-N 1 1 181.323 2.907 20 0 AFADMO CC(C)C[C@H]1CCC[N@H+]1CC1CC1 165181395 538150304 /nfs/dbraw/zinc/15/03/04/538150304.db2.gz LPIPZULHSSJBCJ-GFCCVEGCSA-N 1 1 181.323 2.907 20 0 AFADMO CC(C)CC[N@H+]1CCC[C@H](C)C1 165181805 538151361 /nfs/dbraw/zinc/15/13/61/538151361.db2.gz PBIHIMIQYHYBDA-NSHDSACASA-N 1 1 169.312 2.764 20 0 AFADMO CC(C)C[N@H+]1[C@@H](C)CC[C@H]1C 165820698 538153193 /nfs/dbraw/zinc/15/31/93/538153193.db2.gz DXMSRXANHOIXKD-AOOOYVTPSA-N 1 1 155.285 2.515 20 0 AFADMO C[C@H]1CCC[N@H+]1CC1CCCC1 166131547 538157047 /nfs/dbraw/zinc/15/70/47/538157047.db2.gz MZOMVMLQIVNLRI-JTQLQIEISA-N 1 1 167.296 2.661 20 0 AFADMO C[C@@H]1CCC[N@H+]1CC1CCCC1 166131425 538157661 /nfs/dbraw/zinc/15/76/61/538157661.db2.gz MZOMVMLQIVNLRI-SNVBAGLBSA-N 1 1 167.296 2.661 20 0 AFADMO CCc1[nH+]ccn1CCCC(C)C 166149438 538158094 /nfs/dbraw/zinc/15/80/94/538158094.db2.gz LZPRQBOTYXPVON-UHFFFAOYSA-N 1 1 180.295 2.882 20 0 AFADMO CCC[N@@H+](CC1CC1)C1CCC1 165998952 538158596 /nfs/dbraw/zinc/15/85/96/538158596.db2.gz ZCYJLGFWWGSBAI-UHFFFAOYSA-N 1 1 167.296 2.661 20 0 AFADMO C[C@H]1C[C@@H]1C[N@@H+](C)Cc1ccccc1 166723073 538165072 /nfs/dbraw/zinc/16/50/72/538165072.db2.gz VFSKXKITUUMFFJ-WCQYABFASA-N 1 1 189.302 2.774 20 0 AFADMO C[C@H]1C[C@H]1C[N@@H+](C)Cc1ccccc1 166723301 538165355 /nfs/dbraw/zinc/16/53/55/538165355.db2.gz VFSKXKITUUMFFJ-AAEUAGOBSA-N 1 1 189.302 2.774 20 0 AFADMO C[C@@H]1C[C@H]1C[N@@H+](C)Cc1ccccc1 166723188 538165902 /nfs/dbraw/zinc/16/59/02/538165902.db2.gz VFSKXKITUUMFFJ-YPMHNXCESA-N 1 1 189.302 2.774 20 0 AFADMO C[C@@H]1C[C@@H]1C[N@@H+](C)Cc1ccccc1 166722955 538166152 /nfs/dbraw/zinc/16/61/52/538166152.db2.gz VFSKXKITUUMFFJ-DGCLKSJQSA-N 1 1 189.302 2.774 20 0 AFADMO CC(C)OCCC[N@H+]1[C@@H](C)CC[C@H]1C 166970892 538169264 /nfs/dbraw/zinc/16/92/64/538169264.db2.gz OTMGMTNKRNFENN-TXEJJXNPSA-N 1 1 199.338 2.674 20 0 AFADMO CCCC[N@@H+](CC)[C@H](C)CC 168582897 538177495 /nfs/dbraw/zinc/17/74/95/538177495.db2.gz GAPUIOQKPJMFQL-SNVBAGLBSA-N 1 1 157.301 2.907 20 0 AFADMO CCCC[N@@H+](CC)[C@@H](C)CC 168582807 538178087 /nfs/dbraw/zinc/17/80/87/538178087.db2.gz GAPUIOQKPJMFQL-JTQLQIEISA-N 1 1 157.301 2.907 20 0 AFADMO CCC[N@@H+](CC)Cc1cccc(O)c1 168990371 538180023 /nfs/dbraw/zinc/18/00/23/538180023.db2.gz ODVFYFUFGKSDHE-UHFFFAOYSA-N 1 1 193.290 2.624 20 0 AFADMO CCCC[N@H+]1[C@@H](C)CC[C@H]1C 196526193 538181626 /nfs/dbraw/zinc/18/16/26/538181626.db2.gz HGBILUFQQWIYSW-AOOOYVTPSA-N 1 1 155.285 2.659 20 0 AFADMO CC[N@@H+](C)C1CCC(C)CC1 200136756 538183109 /nfs/dbraw/zinc/18/31/09/538183109.db2.gz GKZBORIOVGMANU-UHFFFAOYSA-N 1 1 155.285 2.517 20 0 AFADMO CC[N@@H+](CC1CC1)CC(C)(C)C 200433227 538183643 /nfs/dbraw/zinc/18/36/43/538183643.db2.gz NEVRHOVXNPCGOO-UHFFFAOYSA-N 1 1 169.312 2.764 20 0 AFADMO Cc1cccc(C[N@H+](C)C(C)C)c1 200442983 538184145 /nfs/dbraw/zinc/18/41/45/538184145.db2.gz RQYVOSDCJSWBTR-UHFFFAOYSA-N 1 1 177.291 2.835 20 0 AFADMO C[C@H]1CC[N@@H+](Cc2ccc(F)cc2)C1 201323262 538184925 /nfs/dbraw/zinc/18/49/25/538184925.db2.gz HIMUNMGFHFRPSN-JTQLQIEISA-N 1 1 193.265 2.668 20 0 AFADMO C1=C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1 204906069 538186084 /nfs/dbraw/zinc/18/60/84/538186084.db2.gz YYBOLQIVTVSQJO-UONOGXRCSA-N 1 1 199.297 2.980 20 0 AFADMO CCC[N@H+]1CCCC[C@H](C)C1 230491085 538210341 /nfs/dbraw/zinc/21/03/41/538210341.db2.gz RNHAGHBMWRTVLR-JTQLQIEISA-N 1 1 155.285 2.518 20 0 AFADMO CC[N@H+]1CCc2ccccc2C1(C)C 230461949 538211874 /nfs/dbraw/zinc/21/18/74/538211874.db2.gz PDAKBZKZVWJWKV-UHFFFAOYSA-N 1 1 189.302 2.800 20 0 AFADMO CCC(=O)CCC[N@@H+](C)[C@H](C)C(C)C 232843613 538226734 /nfs/dbraw/zinc/22/67/34/538226734.db2.gz SDATWRBOJFJFTD-LLVKDONJSA-N 1 1 199.338 2.722 20 0 AFADMO CCC(=O)CCC[N@@H+](C)C1CCCC1 232836183 538227272 /nfs/dbraw/zinc/22/72/72/538227272.db2.gz SBMCLEQXUAAXJB-UHFFFAOYSA-N 1 1 197.322 2.620 20 0 AFADMO CC(C)=CC[NH2+]Cc1csc(C)n1 232619356 538227710 /nfs/dbraw/zinc/22/77/10/538227710.db2.gz XZYVDPQCXKOOAR-UHFFFAOYSA-N 1 1 196.319 2.507 20 0 AFADMO CCC(=O)CCC[N@@H+](C)[C@@H](C)C(C)C 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/nfs/dbraw/zinc/05/42/07/487054207.db2.gz NBUMUYFXVDOFGG-UHFFFAOYSA-N 1 1 192.306 2.622 20 0 AFADMO CCCCC[N@H+]1CCO[C@@](C)(CC)C1 682368922 487054262 /nfs/dbraw/zinc/05/42/62/487054262.db2.gz MCOIYTIUYDXKSN-LBPRGKRZSA-N 1 1 199.338 2.678 20 0 AFADMO CCC[N@@H+](CC)Cc1cncc(C)c1 682367560 487054326 /nfs/dbraw/zinc/05/43/26/487054326.db2.gz RJIMFZBYZNLFSG-UHFFFAOYSA-N 1 1 192.306 2.622 20 0 AFADMO CC[C@@H](C)C[N@H+]1CCO[C@@](C)(CC)C1 682369532 487054355 /nfs/dbraw/zinc/05/43/55/487054355.db2.gz VVSYJUIBGCJCQU-NEPJUHHUSA-N 1 1 199.338 2.533 20 0 AFADMO CC[C@H](C)[N@@H+](C)Cc1cncc(C)c1 682368477 487054382 /nfs/dbraw/zinc/05/43/82/487054382.db2.gz SQPCOKXHZOBJBY-NSHDSACASA-N 1 1 192.306 2.620 20 0 AFADMO CC[C@H](C)C[N@H+]1CCO[C@](C)(CC)C1 682369533 487054546 /nfs/dbraw/zinc/05/45/46/487054546.db2.gz VVSYJUIBGCJCQU-NWDGAFQWSA-N 1 1 199.338 2.533 20 0 AFADMO CC[C@@]1(C)C[N@@H+](CCC(C)C)CCO1 682369494 487054558 /nfs/dbraw/zinc/05/45/58/487054558.db2.gz SZPJSLZEIFXGPX-LBPRGKRZSA-N 1 1 199.338 2.533 20 0 AFADMO Cc1cc[nH+]c(N(C)[C@@H](C)C(C)C)c1 682392882 487054982 /nfs/dbraw/zinc/05/49/82/487054982.db2.gz AIIHEUAYBHCKHW-NSHDSACASA-N 1 1 192.306 2.871 20 0 AFADMO Cc1cccc(N(C)[C@H](C)C(C)C)[nH+]1 682393148 487055056 /nfs/dbraw/zinc/05/50/56/487055056.db2.gz HKDSQPIPOQLDET-LLVKDONJSA-N 1 1 192.306 2.871 20 0 AFADMO Cc1cccc(N(C)[C@@H](C)C(C)C)[nH+]1 682393149 487055081 /nfs/dbraw/zinc/05/50/81/487055081.db2.gz HKDSQPIPOQLDET-NSHDSACASA-N 1 1 192.306 2.871 20 0 AFADMO Cc1cc[nH+]c(N(C)[C@H](C)C(C)C)c1 682392880 487055404 /nfs/dbraw/zinc/05/54/04/487055404.db2.gz AIIHEUAYBHCKHW-LLVKDONJSA-N 1 1 192.306 2.871 20 0 AFADMO CC[C@@H](C)[N@H+]1CCCC[C@H](COC)C1 682439854 487059383 /nfs/dbraw/zinc/05/93/83/487059383.db2.gz NMDKMHWMKMOLDG-NEPJUHHUSA-N 1 1 199.338 2.533 20 0 AFADMO CCC[C@@H](C)[N@H+]1CCCOC(C)(C)C1 682439678 487059402 /nfs/dbraw/zinc/05/94/02/487059402.db2.gz YKILHZWJGMSTJU-LLVKDONJSA-N 1 1 199.338 2.676 20 0 AFADMO CCC[C@H](C)[N@H+]1CCCOC(C)(C)C1 682439680 487059516 /nfs/dbraw/zinc/05/95/16/487059516.db2.gz YKILHZWJGMSTJU-NSHDSACASA-N 1 1 199.338 2.676 20 0 AFADMO CCC[C@H](C)[N@H+]1CCC[C@@H](OC)CC1 682439882 487059578 /nfs/dbraw/zinc/05/95/78/487059578.db2.gz PDTOSIJFHGKESQ-NWDGAFQWSA-N 1 1 199.338 2.676 20 0 AFADMO CCC[C@@H](C)[N@H+]1CCC[C@@H](OC)CC1 682439884 487059635 /nfs/dbraw/zinc/05/96/35/487059635.db2.gz PDTOSIJFHGKESQ-VXGBXAGGSA-N 1 1 199.338 2.676 20 0 AFADMO CC[C@H](C)[N@H+]1CCCC[C@H](COC)C1 682439856 487059656 /nfs/dbraw/zinc/05/96/56/487059656.db2.gz NMDKMHWMKMOLDG-RYUDHWBXSA-N 1 1 199.338 2.533 20 0 AFADMO CC[C@H](C)[N@H+]1CCCC[C@@H](COC)C1 682439855 487059845 /nfs/dbraw/zinc/05/98/45/487059845.db2.gz NMDKMHWMKMOLDG-NWDGAFQWSA-N 1 1 199.338 2.533 20 0 AFADMO CCC[C@@H](C)[N@H+]1CCC[C@H](OC)CC1 682439881 487059997 /nfs/dbraw/zinc/05/99/97/487059997.db2.gz PDTOSIJFHGKESQ-NEPJUHHUSA-N 1 1 199.338 2.676 20 0 AFADMO CCC[C@H](C)[N@H+]1CCC[C@H](OC)CC1 682439883 487060007 /nfs/dbraw/zinc/06/00/07/487060007.db2.gz PDTOSIJFHGKESQ-RYUDHWBXSA-N 1 1 199.338 2.676 20 0 AFADMO CC[C@@H](C)[N@H+]1CCCC[C@@H](COC)C1 682439857 487060351 /nfs/dbraw/zinc/06/03/51/487060351.db2.gz NMDKMHWMKMOLDG-VXGBXAGGSA-N 1 1 199.338 2.533 20 0 AFADMO CC(C)[C@H](C)[N@@H+](C)CC[C@@H]1CCCO1 682516961 487061615 /nfs/dbraw/zinc/06/16/15/487061615.db2.gz NIYNXFVTIMZQLS-RYUDHWBXSA-N 1 1 199.338 2.532 20 0 AFADMO CC(C)[C@@H](C)[N@@H+](C)CC[C@@H]1CCCO1 682516958 487061618 /nfs/dbraw/zinc/06/16/18/487061618.db2.gz NIYNXFVTIMZQLS-NEPJUHHUSA-N 1 1 199.338 2.532 20 0 AFADMO CC(C)[C@@H](C)[N@@H+](C)CC[C@H]1CCCO1 682516963 487061737 /nfs/dbraw/zinc/06/17/37/487061737.db2.gz NIYNXFVTIMZQLS-VXGBXAGGSA-N 1 1 199.338 2.532 20 0 AFADMO CCCC[N@@H+](CC)CC[C@H]1CCCO1 682517076 487061754 /nfs/dbraw/zinc/06/17/54/487061754.db2.gz PYGRMCYBXNRDLL-GFCCVEGCSA-N 1 1 199.338 2.678 20 0 AFADMO CCc1cccc(C[N@@H+](C)C2CC2)c1 682518198 487061861 /nfs/dbraw/zinc/06/18/61/487061861.db2.gz TZDZRBUDQBMAAV-UHFFFAOYSA-N 1 1 189.302 2.843 20 0 AFADMO CCCC[N@@H+](CC)CC[C@@H]1CCCO1 682517077 487062091 /nfs/dbraw/zinc/06/20/91/487062091.db2.gz PYGRMCYBXNRDLL-LBPRGKRZSA-N 1 1 199.338 2.678 20 0 AFADMO CC(C)[C@H](C)[N@@H+](C)CC[C@H]1CCCO1 682516959 487062320 /nfs/dbraw/zinc/06/23/20/487062320.db2.gz NIYNXFVTIMZQLS-NWDGAFQWSA-N 1 1 199.338 2.532 20 0 AFADMO CCC(C)(C)[N@@H+](C)CC[C@H]1CCCO1 682529164 487062950 /nfs/dbraw/zinc/06/29/50/487062950.db2.gz KBDBPWLCBWFLSY-LLVKDONJSA-N 1 1 199.338 2.676 20 0 AFADMO CCC(C)(C)[N@@H+](C)CC[C@@H]1CCCO1 682529165 487063053 /nfs/dbraw/zinc/06/30/53/487063053.db2.gz KBDBPWLCBWFLSY-NSHDSACASA-N 1 1 199.338 2.676 20 0 AFADMO CC[N@H+](Cc1ccoc1)C[C@@H]1C[C@H]1C 682672777 487064931 /nfs/dbraw/zinc/06/49/31/487064931.db2.gz HVQBFYRQRYSKPG-PWSUYJOCSA-N 1 1 193.290 2.758 20 0 AFADMO CC[N@H+](Cc1ccoc1)C[C@H]1C[C@@H]1C 682672775 487065187 /nfs/dbraw/zinc/06/51/87/487065187.db2.gz HVQBFYRQRYSKPG-CMPLNLGQSA-N 1 1 193.290 2.758 20 0 AFADMO CC[N@H+](Cc1ccoc1)C[C@@H]1C[C@@H]1C 682672776 487065070 /nfs/dbraw/zinc/06/50/70/487065070.db2.gz HVQBFYRQRYSKPG-JQWIXIFHSA-N 1 1 193.290 2.758 20 0 AFADMO CC[N@H+](Cc1ccoc1)C[C@H]1C[C@H]1C 682672778 487065411 /nfs/dbraw/zinc/06/54/11/487065411.db2.gz HVQBFYRQRYSKPG-ZYHUDNBSSA-N 1 1 193.290 2.758 20 0 AFADMO CC[N@@H+](CC(C)C)C[C@@H]1CC[C@H](C)O1 682755020 487067106 /nfs/dbraw/zinc/06/71/06/487067106.db2.gz AXSYIEWJOZRVRI-RYUDHWBXSA-N 1 1 199.338 2.532 20 0 AFADMO CC[N@@H+](CC(C)C)C[C@H]1CC[C@H](C)O1 682755019 487067501 /nfs/dbraw/zinc/06/75/01/487067501.db2.gz AXSYIEWJOZRVRI-NWDGAFQWSA-N 1 1 199.338 2.532 20 0 AFADMO CC[N@@H+](CC(C)C)C[C@H]1CC[C@@H](C)O1 682755022 487067593 /nfs/dbraw/zinc/06/75/93/487067593.db2.gz AXSYIEWJOZRVRI-VXGBXAGGSA-N 1 1 199.338 2.532 20 0 AFADMO CC[N@@H+](CC(C)C)C[C@@H]1CC[C@@H](C)O1 682755016 487067583 /nfs/dbraw/zinc/06/75/83/487067583.db2.gz AXSYIEWJOZRVRI-NEPJUHHUSA-N 1 1 199.338 2.532 20 0 AFADMO CCC(C)(C)[N@@H+](C)C[C@@H]1CC[C@@H](C)O1 682765851 487068108 /nfs/dbraw/zinc/06/81/08/487068108.db2.gz HRTLBAKFYKYBHL-MNOVXSKESA-N 1 1 199.338 2.674 20 0 AFADMO CCC(C)(C)[N@@H+](C)C[C@@H]1CC[C@H](C)O1 682765853 487068529 /nfs/dbraw/zinc/06/85/29/487068529.db2.gz HRTLBAKFYKYBHL-QWRGUYRKSA-N 1 1 199.338 2.674 20 0 AFADMO CCC(C)(C)[N@@H+](C)C[C@H]1CC[C@@H](C)O1 682765850 487068652 /nfs/dbraw/zinc/06/86/52/487068652.db2.gz HRTLBAKFYKYBHL-GHMZBOCLSA-N 1 1 199.338 2.674 20 0 AFADMO CCC(C)(C)[N@@H+](C)C[C@H]1CC[C@H](C)O1 682765854 487069047 /nfs/dbraw/zinc/06/90/47/487069047.db2.gz HRTLBAKFYKYBHL-WDEREUQCSA-N 1 1 199.338 2.674 20 0 AFADMO CC[C@H](C)[N@@H+](C)Cc1ccn(CC)c1 682777961 487069333 /nfs/dbraw/zinc/06/93/33/487069333.db2.gz OAPFTVWFWPWTSA-NSHDSACASA-N 1 1 194.322 2.738 20 0 AFADMO CCn1ccc(C[N@@H+](C)CC(C)C)c1 682777993 487069495 /nfs/dbraw/zinc/06/94/95/487069495.db2.gz PKCSILXNUPWWEA-UHFFFAOYSA-N 1 1 194.322 2.596 20 0 AFADMO CC[C@@H](C)[N@@H+](C)Cc1ccn(CC)c1 682777960 487069728 /nfs/dbraw/zinc/06/97/28/487069728.db2.gz OAPFTVWFWPWTSA-LLVKDONJSA-N 1 1 194.322 2.738 20 0 AFADMO CCCC[N@@H+](C)Cc1ccn(CC)c1 682777715 487070145 /nfs/dbraw/zinc/07/01/45/487070145.db2.gz GVODDYAJSGVHET-UHFFFAOYSA-N 1 1 194.322 2.740 20 0 AFADMO CCC[N@@H+](CC)CC1(OC)CCCC1 682994207 487076482 /nfs/dbraw/zinc/07/64/82/487076482.db2.gz FUOVPGGTKJETDR-UHFFFAOYSA-N 1 1 199.338 2.678 20 0 AFADMO COC1(C[N@@H+](C)CC(C)C)CCCC1 682994254 487076501 /nfs/dbraw/zinc/07/65/01/487076501.db2.gz NKDDRFBUTPADNN-UHFFFAOYSA-N 1 1 199.338 2.533 20 0 AFADMO COC1(C[N@@H+](C)C(C)C)CCCCC1 682995399 487076571 /nfs/dbraw/zinc/07/65/71/487076571.db2.gz UNLHWYMUPOXOQB-UHFFFAOYSA-N 1 1 199.338 2.676 20 0 AFADMO CC[C@H](C)[N@@H+](C)CC1(OC)CCCC1 682994295 487076608 /nfs/dbraw/zinc/07/66/08/487076608.db2.gz OUXSWESEASEXSP-NSHDSACASA-N 1 1 199.338 2.676 20 0 AFADMO CCCC[N@@H+](C)CC1(OC)CCCC1 682995417 487076699 /nfs/dbraw/zinc/07/66/99/487076699.db2.gz VJIJOZVNCVRHIX-UHFFFAOYSA-N 1 1 199.338 2.678 20 0 AFADMO CC[C@@H](C)[N@@H+](C)CC1(OC)CCCC1 682994293 487076770 /nfs/dbraw/zinc/07/67/70/487076770.db2.gz OUXSWESEASEXSP-LLVKDONJSA-N 1 1 199.338 2.676 20 0 AFADMO CCC[N@@H+](CC)Cc1cc(C)ccn1 683003584 487077552 /nfs/dbraw/zinc/07/75/52/487077552.db2.gz DNPDSANUSNTGKW-UHFFFAOYSA-N 1 1 192.306 2.622 20 0 AFADMO CC[C@H](C)[N@@H+](C)Cc1cc(C)ccn1 683016427 487077911 /nfs/dbraw/zinc/07/79/11/487077911.db2.gz ZMSAAVAYVZNPKO-NSHDSACASA-N 1 1 192.306 2.620 20 0 AFADMO CC[C@@H](C)[N@@H+](C)Cc1cc(C)ccn1 683016425 487077988 /nfs/dbraw/zinc/07/79/88/487077988.db2.gz ZMSAAVAYVZNPKO-LLVKDONJSA-N 1 1 192.306 2.620 20 0 AFADMO CCCC[N@@H+](C)Cc1cc(C)ccn1 683001786 487078050 /nfs/dbraw/zinc/07/80/50/487078050.db2.gz YIQGKHDAAFMMFI-UHFFFAOYSA-N 1 1 192.306 2.622 20 0 AFADMO CCC[N@@H+](CCOC)[C@@H]1CC[C@H](C)C1 683049057 487078655 /nfs/dbraw/zinc/07/86/55/487078655.db2.gz JUMVWKFHTYPGBN-NWDGAFQWSA-N 1 1 199.338 2.533 20 0 AFADMO CCC[N@@H+](CCOC)[C@H]1CC[C@@H](C)C1 683049055 487078963 /nfs/dbraw/zinc/07/89/63/487078963.db2.gz JUMVWKFHTYPGBN-NEPJUHHUSA-N 1 1 199.338 2.533 20 0 AFADMO CCC[N@@H+](CCOC)[C@H]1CC[C@H](C)C1 683049058 487079028 /nfs/dbraw/zinc/07/90/28/487079028.db2.gz JUMVWKFHTYPGBN-RYUDHWBXSA-N 1 1 199.338 2.533 20 0 AFADMO CCC[N@@H+](CCOC)[C@@H]1CC[C@@H](C)C1 683049059 487079090 /nfs/dbraw/zinc/07/90/90/487079090.db2.gz JUMVWKFHTYPGBN-VXGBXAGGSA-N 1 1 199.338 2.533 20 0 AFADMO CC[C@H](C)C[N@H+]1CC(C)(C)OC[C@@H]1C 683101562 487079206 /nfs/dbraw/zinc/07/92/06/487079206.db2.gz CBPLFWPYESLSFX-QWRGUYRKSA-N 1 1 199.338 2.532 20 0 AFADMO CCCCC[N@H+]1CC(C)(C)OC[C@@H]1C 683102324 487079295 /nfs/dbraw/zinc/07/92/95/487079295.db2.gz UTWZXPQRQGNNEF-NSHDSACASA-N 1 1 199.338 2.676 20 0 AFADMO CC[C@@H](C)C[N@H+]1CC(C)(C)OC[C@@H]1C 683101561 487079304 /nfs/dbraw/zinc/07/93/04/487079304.db2.gz CBPLFWPYESLSFX-MNOVXSKESA-N 1 1 199.338 2.532 20 0 AFADMO CC(C)CC[N@H+]1CC(C)(C)OC[C@@H]1C 683102433 487079358 /nfs/dbraw/zinc/07/93/58/487079358.db2.gz ZQLMZPYTAZLVNG-NSHDSACASA-N 1 1 199.338 2.532 20 0 AFADMO C[C@@H]1C[C@@H]1C[N@H+]1CCC[C@@H]1C1CCC1 683108331 487079849 /nfs/dbraw/zinc/07/98/49/487079849.db2.gz 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/nfs/dbraw/zinc/79/66/91/582796691.db2.gz BAIQMKFHVZBGLF-WPPTZLTKSA-N 1 1 199.725 2.861 20 0 AFADMO Cl/C=C/C[N@H+]1CC[C@@H](C2CCC2)C1 839673848 582796918 /nfs/dbraw/zinc/79/69/18/582796918.db2.gz BAIQMKFHVZBGLF-SZHMKSFOSA-N 1 1 199.725 2.861 20 0 AFADMO CCCCCC[N@@H+](C)CCCF 887138785 582818875 /nfs/dbraw/zinc/81/88/75/582818875.db2.gz LQWPYJARGVSVMU-UHFFFAOYSA-N 1 1 175.291 2.858 20 0 AFADMO NC(=[NH+]OC1CCCC1)C1CCCC1 758762298 582800281 /nfs/dbraw/zinc/80/02/81/582800281.db2.gz FIBWEOMBSWLSIT-UHFFFAOYSA-N 1 1 196.294 2.618 20 0 AFADMO C[C@H]1C[N@@H+](CCF)Cc2ccccc21 759332849 582801640 /nfs/dbraw/zinc/80/16/40/582801640.db2.gz SJBIPZGEIFYISU-JTQLQIEISA-N 1 1 193.265 2.575 20 0 AFADMO C[C@@H]1C[N@@H+](CCF)Cc2ccccc21 759332851 582802195 /nfs/dbraw/zinc/80/21/95/582802195.db2.gz SJBIPZGEIFYISU-SNVBAGLBSA-N 1 1 193.265 2.575 20 0 AFADMO C[N@@H+](CCF)CCCc1ccccc1 759328130 582802209 /nfs/dbraw/zinc/80/22/09/582802209.db2.gz NROSBOIDQQNYTO-UHFFFAOYSA-N 1 1 195.281 2.521 20 0 AFADMO 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/nfs/dbraw/zinc/80/28/88/582802888.db2.gz MRJIGZHWZPCYPQ-VIFPVBQESA-N 1 1 197.253 2.775 20 0 AFADMO C[C@@H]1C[N@@H+](CCF)[C@H]1c1ccccc1 759347084 582802901 /nfs/dbraw/zinc/80/29/01/582802901.db2.gz NARZCMJDWTWCIY-ZYHUDNBSSA-N 1 1 193.265 2.649 20 0 AFADMO C[C@H]1C[N@@H+](CCF)[C@@H]1c1ccccc1 759347077 582802981 /nfs/dbraw/zinc/80/29/81/582802981.db2.gz NARZCMJDWTWCIY-JQWIXIFHSA-N 1 1 193.265 2.649 20 0 AFADMO C[C@H]1c2ccccc2CC[N@@H+]1CCF 759348886 582803016 /nfs/dbraw/zinc/80/30/16/582803016.db2.gz VAJWKYXMGVHCDY-JTQLQIEISA-N 1 1 193.265 2.575 20 0 AFADMO C[C@@H]1CC[N@@H+](CCF)[C@@H]2CCCC[C@@H]12 759343383 582803287 /nfs/dbraw/zinc/80/32/87/582803287.db2.gz UHQSACBMYBWLNE-GRYCIOLGSA-N 1 1 199.313 2.857 20 0 AFADMO C[C@H](c1ccco1)[N@H+](CCF)C1CC1 759362801 582803328 /nfs/dbraw/zinc/80/33/28/582803328.db2.gz MRJIGZHWZPCYPQ-SECBINFHSA-N 1 1 197.253 2.775 20 0 AFADMO C[C@H](c1ccco1)[N@@H+](CCF)C1CC1 759362801 582803330 /nfs/dbraw/zinc/80/33/30/582803330.db2.gz MRJIGZHWZPCYPQ-SECBINFHSA-N 1 1 197.253 2.775 20 0 AFADMO C[C@@H]1CC[N@@H+](CCF)[C@H]2CCCC[C@H]21 759343392 582803387 /nfs/dbraw/zinc/80/33/87/582803387.db2.gz UHQSACBMYBWLNE-WOPDTQHZSA-N 1 1 199.313 2.857 20 0 AFADMO C[C@@H]1c2ccccc2CC[N@@H+]1CCF 759348887 582803392 /nfs/dbraw/zinc/80/33/92/582803392.db2.gz VAJWKYXMGVHCDY-SNVBAGLBSA-N 1 1 193.265 2.575 20 0 AFADMO Cc1cc[nH+]c(N(C)CC2CCC2)c1 759687562 582805177 /nfs/dbraw/zinc/80/51/77/582805177.db2.gz AWBFWYMAUUPPBS-UHFFFAOYSA-N 1 1 190.290 2.626 20 0 AFADMO CC(C)C[N@H+]1CC[C@@H](C(F)(F)F)C1 761041726 582809202 /nfs/dbraw/zinc/80/92/02/582809202.db2.gz NHIOTZVGMRPEOU-MRVPVSSYSA-N 1 1 195.228 2.527 20 0 AFADMO CC(C)C[N@H+]1CC[C@H](C(F)(F)F)C1 761041730 582809679 /nfs/dbraw/zinc/80/96/79/582809679.db2.gz NHIOTZVGMRPEOU-QMMMGPOBSA-N 1 1 195.228 2.527 20 0 AFADMO CCCCCC[N@@H+](C)C1(COC)CC1 761103479 582811714 /nfs/dbraw/zinc/81/17/14/582811714.db2.gz ZDCAHQZJDDNRMY-UHFFFAOYSA-N 1 1 199.338 2.678 20 0 AFADMO CC(C)CCCO[NH+]=C(N)CC1CC1 762207339 582814195 /nfs/dbraw/zinc/81/41/95/582814195.db2.gz AQFBENYHXGYFOH-UHFFFAOYSA-N 1 1 198.310 2.721 20 0 AFADMO C[C@H]1C[N@@H+](CC2CC2)C(C)(C)C1 763413201 582818286 /nfs/dbraw/zinc/81/82/86/582818286.db2.gz IAHDUKQZCOBVRS-SECBINFHSA-N 1 1 167.296 2.517 20 0 AFADMO C[C@@H]1C[N@@H+](CC2CC2)C(C)(C)C1 763413222 582818370 /nfs/dbraw/zinc/81/83/70/582818370.db2.gz IAHDUKQZCOBVRS-VIFPVBQESA-N 1 1 167.296 2.517 20 0 AFADMO C1CCC2(C1)CC[N@H+](CC1CC1)C2 763413472 582818703 /nfs/dbraw/zinc/81/87/03/582818703.db2.gz MLXJQYJJVKKCJQ-UHFFFAOYSA-N 1 1 179.307 2.663 20 0 AFADMO CCCCCC[N@H+]1CCO[C@H](C)[C@H]1C 766110549 582827326 /nfs/dbraw/zinc/82/73/26/582827326.db2.gz XQJXHKSJBPYFFU-VXGBXAGGSA-N 1 1 199.338 2.676 20 0 AFADMO CCCCCC[N@H+]1CCO[C@@H](C)[C@@H]1C 766110547 582827445 /nfs/dbraw/zinc/82/74/45/582827445.db2.gz XQJXHKSJBPYFFU-RYUDHWBXSA-N 1 1 199.338 2.676 20 0 AFADMO CCCCCC[N@H+]1CCO[C@H](C)[C@@H]1C 766110544 582827659 /nfs/dbraw/zinc/82/76/59/582827659.db2.gz XQJXHKSJBPYFFU-NWDGAFQWSA-N 1 1 199.338 2.676 20 0 AFADMO CCCCCC[N@H+]1CCO[C@@H](C)[C@H]1C 766110543 582827987 /nfs/dbraw/zinc/82/79/87/582827987.db2.gz XQJXHKSJBPYFFU-NEPJUHHUSA-N 1 1 199.338 2.676 20 0 AFADMO CCCCCO[NH+]=C(N)C1CCCC1 766742712 582829368 /nfs/dbraw/zinc/82/93/68/582829368.db2.gz AETSGFJUHQWXOX-UHFFFAOYSA-N 1 1 198.310 2.865 20 0 AFADMO CC[N@@H+](Cc1cc(C)oc1C)C1CC1 768303182 582834358 /nfs/dbraw/zinc/83/43/58/582834358.db2.gz WTFCHECRWIHCQN-UHFFFAOYSA-N 1 1 193.290 2.881 20 0 AFADMO CC[N@@H+](Cc1cccnc1C)C(C)C 768237408 582834635 /nfs/dbraw/zinc/83/46/35/582834635.db2.gz RADBCDCKZNRCOI-UHFFFAOYSA-N 1 1 192.306 2.620 20 0 AFADMO Cc1cc(C[N@H+](C)CC(C)C)c(C)o1 768245344 582835133 /nfs/dbraw/zinc/83/51/33/582835133.db2.gz PRUSXAKHMTWIDS-UHFFFAOYSA-N 1 1 195.306 2.984 20 0 AFADMO CC/C=C\CCO[NH+]=C(N)CC1CC1 768923288 582836665 /nfs/dbraw/zinc/83/66/65/582836665.db2.gz QZMACGIONYRHRX-ARJAWSKDSA-N 1 1 196.294 2.641 20 0 AFADMO CC/C=C/CCO[NH+]=C(N)CC1CC1 768923289 582836925 /nfs/dbraw/zinc/83/69/25/582836925.db2.gz 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769388548 582839487 /nfs/dbraw/zinc/83/94/87/582839487.db2.gz BAKNCWVTYOJXBH-SECBINFHSA-N 1 1 193.290 2.881 20 0 AFADMO Cc1cc(C[N@H+](C)C2CCC2)c(C)o1 769447801 582840318 /nfs/dbraw/zinc/84/03/18/582840318.db2.gz ZLXMWAOQJFCTTH-UHFFFAOYSA-N 1 1 193.290 2.881 20 0 AFADMO Cc1cccc(N(C)CC2CCC2)[nH+]1 771753795 582846703 /nfs/dbraw/zinc/84/67/03/582846703.db2.gz LVTXFCSZZRCINI-UHFFFAOYSA-N 1 1 190.290 2.626 20 0 AFADMO CCCCC(N)=[NH+]OCC1CCCC1 771864737 582847845 /nfs/dbraw/zinc/84/78/45/582847845.db2.gz UHZMZIUHOHBDOU-UHFFFAOYSA-N 1 1 198.310 2.865 20 0 AFADMO CC(C)CC(N)=[NH+]OCC1CCCC1 771864713 582848150 /nfs/dbraw/zinc/84/81/50/582848150.db2.gz UCPRRQBNRUEJCP-UHFFFAOYSA-N 1 1 198.310 2.721 20 0 AFADMO CC(C)[C@@H](C)[N@@H+](C)C[C@@H]1CCC=CO1 774834184 582860106 /nfs/dbraw/zinc/86/01/06/582860106.db2.gz CYXHKTUJQYCXNW-NEPJUHHUSA-N 1 1 197.322 2.655 20 0 AFADMO C[C@H]1CCCC[N@H+]1C[C@H]1CCC=CO1 774821044 582860287 /nfs/dbraw/zinc/86/02/87/582860287.db2.gz UESPYCOXXQUTKB-NWDGAFQWSA-N 1 1 195.306 2.554 20 0 AFADMO CC[C@@H]1CCC[N@H+]1C[C@@H]1CCC=CO1 774851393 582859652 /nfs/dbraw/zinc/85/96/52/582859652.db2.gz CLOMJWWHDJCLLZ-NEPJUHHUSA-N 1 1 195.306 2.554 20 0 AFADMO C[N@@H+](C[C@H]1CCC=CO1)C1CCCC1 774837261 582859676 /nfs/dbraw/zinc/85/96/76/582859676.db2.gz OKDWGKYEFZHJRI-GFCCVEGCSA-N 1 1 195.306 2.554 20 0 AFADMO CCC[N@@H+](C[C@H]1CCC=CO1)C1CC1 774834855 582859686 /nfs/dbraw/zinc/85/96/86/582859686.db2.gz JPVMNZAEWWSPEY-GFCCVEGCSA-N 1 1 195.306 2.554 20 0 AFADMO CC[N@@H+](CC(C)C)C[C@@H]1CCC=CO1 774833865 582859848 /nfs/dbraw/zinc/85/98/48/582859848.db2.gz PVJOBPBGECCFQB-LBPRGKRZSA-N 1 1 197.322 2.657 20 0 AFADMO C[C@@H]1CCCC[N@H+]1C[C@H]1CCC=CO1 774821046 582859909 /nfs/dbraw/zinc/85/99/09/582859909.db2.gz UESPYCOXXQUTKB-VXGBXAGGSA-N 1 1 195.306 2.554 20 0 AFADMO CCC[C@H](C)[N@@H+](C)C[C@@H]1CCC=CO1 774834512 582859916 /nfs/dbraw/zinc/85/99/16/582859916.db2.gz WGAGJZLXDINVJJ-RYUDHWBXSA-N 1 1 197.322 2.800 20 0 AFADMO CC[N@@H+](CC(C)C)C[C@H]1CCC=CO1 774833864 582860075 /nfs/dbraw/zinc/86/00/75/582860075.db2.gz PVJOBPBGECCFQB-GFCCVEGCSA-N 1 1 197.322 2.657 20 0 AFADMO C[N@@H+](C[C@H]1CCC=CO1)CC(C)(C)C 774846993 582860150 /nfs/dbraw/zinc/86/01/50/582860150.db2.gz SSRIZJCWNUVXDA-LLVKDONJSA-N 1 1 197.322 2.657 20 0 AFADMO CC[C@@H](C)C[N@@H+](C)C[C@H]1CCC=CO1 774838775 582860160 /nfs/dbraw/zinc/86/01/60/582860160.db2.gz KXPXRXFBIYUJIC-VXGBXAGGSA-N 1 1 197.322 2.657 20 0 AFADMO CC(C)[C@H](C)[N@@H+](C)C[C@@H]1CCC=CO1 774834187 582860172 /nfs/dbraw/zinc/86/01/72/582860172.db2.gz CYXHKTUJQYCXNW-RYUDHWBXSA-N 1 1 197.322 2.655 20 0 AFADMO CC[C@@H]1CCC[N@H+]1C[C@H]1CCC=CO1 774851411 582860204 /nfs/dbraw/zinc/86/02/04/582860204.db2.gz CLOMJWWHDJCLLZ-VXGBXAGGSA-N 1 1 195.306 2.554 20 0 AFADMO CCCC[N@@H+](CC)C[C@@H]1CCC=CO1 774821603 582860237 /nfs/dbraw/zinc/86/02/37/582860237.db2.gz YOSYTQJOODVVTE-LBPRGKRZSA-N 1 1 197.322 2.801 20 0 AFADMO CC(C)[C@H](C)[N@@H+](C)C[C@H]1CCC=CO1 774834186 582860243 /nfs/dbraw/zinc/86/02/43/582860243.db2.gz 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CCC[C@@H](C)[N@@H+](C)C[C@@H]1CCC=CO1 774834506 582860473 /nfs/dbraw/zinc/86/04/73/582860473.db2.gz WGAGJZLXDINVJJ-NEPJUHHUSA-N 1 1 197.322 2.800 20 0 AFADMO CCC[C@H](C)[N@@H+](C)C[C@H]1CCC=CO1 774834509 582860482 /nfs/dbraw/zinc/86/04/82/582860482.db2.gz WGAGJZLXDINVJJ-NWDGAFQWSA-N 1 1 197.322 2.800 20 0 AFADMO CC[C@@H](C)C[N@@H+](C)C[C@@H]1CCC=CO1 774838771 582860491 /nfs/dbraw/zinc/86/04/91/582860491.db2.gz KXPXRXFBIYUJIC-NEPJUHHUSA-N 1 1 197.322 2.657 20 0 AFADMO CCC[N@@H+](C[C@@H]1CCC=CO1)C1CC1 774834857 582860534 /nfs/dbraw/zinc/86/05/34/582860534.db2.gz JPVMNZAEWWSPEY-LBPRGKRZSA-N 1 1 195.306 2.554 20 0 AFADMO CC[C@H](C)C[N@@H+](C)C[C@@H]1CCC=CO1 774838774 582860558 /nfs/dbraw/zinc/86/05/58/582860558.db2.gz KXPXRXFBIYUJIC-RYUDHWBXSA-N 1 1 197.322 2.657 20 0 AFADMO CC(C)[N@@H+](C[C@H]1CCC=CO1)C1CC1 774838178 582860584 /nfs/dbraw/zinc/86/05/84/582860584.db2.gz BNSZWGBNDIAXHP-GFCCVEGCSA-N 1 1 195.306 2.552 20 0 AFADMO CCCC[N@@H+](CC)C[C@H]1CCC=CO1 774821601 582860604 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198.310 2.721 20 0 AFADMO CC(C)CCC(N)=[NH+]OCCC1CC1 783554441 582888219 /nfs/dbraw/zinc/88/82/19/582888219.db2.gz CNHTWTZGZAFISP-UHFFFAOYSA-N 1 1 198.310 2.721 20 0 AFADMO CCCCCCO[NH+]=C(N)CC1CC1 783558688 582888407 /nfs/dbraw/zinc/88/84/07/582888407.db2.gz GPKLYONSCSVKQL-UHFFFAOYSA-N 1 1 198.310 2.865 20 0 AFADMO CC[N@@H+](Cc1cncc(C)c1)C(C)C 785441990 582893239 /nfs/dbraw/zinc/89/32/39/582893239.db2.gz PHAVXKSNOZOWOU-UHFFFAOYSA-N 1 1 192.306 2.620 20 0 AFADMO CC[N@@H+](CC1(OC)CCCC1)C(C)C 792162550 582915765 /nfs/dbraw/zinc/91/57/65/582915765.db2.gz LAOGKVARMUQDEQ-UHFFFAOYSA-N 1 1 199.338 2.676 20 0 AFADMO CC[N@@H+](Cc1cc(C)ccn1)C(C)C 792208523 582916350 /nfs/dbraw/zinc/91/63/50/582916350.db2.gz NVGRWXXJSMTGNS-UHFFFAOYSA-N 1 1 192.306 2.620 20 0 AFADMO Cc1cccc(C[N@@H+](C)CCF)c1C 794642140 582920435 /nfs/dbraw/zinc/92/04/35/582920435.db2.gz PZCZJMDXBCDGRV-UHFFFAOYSA-N 1 1 195.281 2.705 20 0 AFADMO CCOC1CC(C[N@@H+](CC)C(C)C)C1 795869372 582924014 /nfs/dbraw/zinc/92/40/14/582924014.db2.gz 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CCC[N@H+]1C[C@@H](C)CCC[C@@H]1C 306719162 345570226 /nfs/dbraw/zinc/57/02/26/345570226.db2.gz XEARFTKGSMYSCY-QWRGUYRKSA-N 1 1 169.312 2.907 20 0 AFADMO CCC[N@H+]1C[C@@H](C)CCC[C@H]1C 306719163 345570185 /nfs/dbraw/zinc/57/01/85/345570185.db2.gz XEARFTKGSMYSCY-WDEREUQCSA-N 1 1 169.312 2.907 20 0 AFADMO CCC[N@H+]1C[C@H](C)CCC[C@H]1C 306719160 345570324 /nfs/dbraw/zinc/57/03/24/345570324.db2.gz XEARFTKGSMYSCY-GHMZBOCLSA-N 1 1 169.312 2.907 20 0 AFADMO CCC[N@H+]1C[C@H](C)CCC[C@@H]1C 306719161 345570354 /nfs/dbraw/zinc/57/03/54/345570354.db2.gz XEARFTKGSMYSCY-MNOVXSKESA-N 1 1 169.312 2.907 20 0 AFADMO C[C@H]1CCCC[N@@H+]1CC[C@@H](C)F 306748648 345590297 /nfs/dbraw/zinc/59/02/97/345590297.db2.gz FMOGATXPUNZDOG-ZJUUUORDSA-N 1 1 173.275 2.609 20 0 AFADMO C[C@H](F)CC[N@H+]1CCCC[C@H]1C 306748645 345590424 /nfs/dbraw/zinc/59/04/24/345590424.db2.gz FMOGATXPUNZDOG-VHSXEESVSA-N 1 1 173.275 2.609 20 0 AFADMO C[C@H](F)CC[N@H+]1CCCC[C@@H]1C 306748642 345590504 /nfs/dbraw/zinc/59/05/04/345590504.db2.gz FMOGATXPUNZDOG-UWVGGRQHSA-N 1 1 173.275 2.609 20 0 AFADMO C[C@H]1[C@@H](C)SCC[N@H+]1CC1CCC1 306750117 345590721 /nfs/dbraw/zinc/59/07/21/345590721.db2.gz GIPQBCVTNZIFAB-VHSXEESVSA-N 1 1 199.363 2.612 20 0 AFADMO C[C@@H]1SCC[N@@H+](CC2CCC2)[C@@H]1C 306750131 345590744 /nfs/dbraw/zinc/59/07/44/345590744.db2.gz GIPQBCVTNZIFAB-ZJUUUORDSA-N 1 1 199.363 2.612 20 0 AFADMO C[C@@H]1SCC[N@@H+](CC2CCC2)[C@H]1C 306750108 345590778 /nfs/dbraw/zinc/59/07/78/345590778.db2.gz GIPQBCVTNZIFAB-UWVGGRQHSA-N 1 1 199.363 2.612 20 0 AFADMO CC1=CC[N@@H+](CC2CCCC2)CC1 306762112 345597810 /nfs/dbraw/zinc/59/78/10/345597810.db2.gz SNUPLHCDTPKFDN-UHFFFAOYSA-N 1 1 179.307 2.829 20 0 AFADMO CCCC[N@H+]1CCC[C@@H](C)[C@H]1C 306768803 345602893 /nfs/dbraw/zinc/60/28/93/345602893.db2.gz ZPYMWHFDPATDIA-GHMZBOCLSA-N 1 1 169.312 2.907 20 0 AFADMO CCCC[N@H+]1CCC[C@@H](C)[C@@H]1C 306768804 345602956 /nfs/dbraw/zinc/60/29/56/345602956.db2.gz ZPYMWHFDPATDIA-MNOVXSKESA-N 1 1 169.312 2.907 20 0 AFADMO CCCC[N@H+]1CCC[C@H](C)[C@H]1C 306768806 345603006 /nfs/dbraw/zinc/60/30/06/345603006.db2.gz ZPYMWHFDPATDIA-WDEREUQCSA-N 1 1 169.312 2.907 20 0 AFADMO CCCC[N@H+]1CCC[C@H](C)[C@@H]1C 306768805 345603012 /nfs/dbraw/zinc/60/30/12/345603012.db2.gz ZPYMWHFDPATDIA-QWRGUYRKSA-N 1 1 169.312 2.907 20 0 AFADMO CCC[N@H+]1CCc2ccsc2C1 306780824 345609784 /nfs/dbraw/zinc/60/97/84/345609784.db2.gz DLEVCQSOOXVPRT-UHFFFAOYSA-N 1 1 181.304 2.516 20 0 AFADMO CC[C@H]1CC[N@@H+](Cc2ccco2)C1 306784385 345611831 /nfs/dbraw/zinc/61/18/31/345611831.db2.gz HUJFKHOYJHBZGI-JTQLQIEISA-N 1 1 179.263 2.512 20 0 AFADMO CC[C@@H]1CCC[N@@H+](C[Si](C)(C)C)C1 306790726 345616662 /nfs/dbraw/zinc/61/66/62/345616662.db2.gz WGDBYJLCDRBUQD-LLVKDONJSA-N 1 1 199.414 2.986 20 0 AFADMO C[C@H]1CCC[N@@H+](CCC2CC2)CC1 306800569 345623438 /nfs/dbraw/zinc/62/34/38/345623438.db2.gz OVNZACCMNNUFHO-NSHDSACASA-N 1 1 181.323 2.909 20 0 AFADMO C[C@@H]1CCC[N@@H+](CCC2CC2)CC1 306800568 345623539 /nfs/dbraw/zinc/62/35/39/345623539.db2.gz OVNZACCMNNUFHO-LLVKDONJSA-N 1 1 181.323 2.909 20 0 AFADMO C[N@@H+](Cc1ccc(Cl)o1)C1CCC1 306802873 345624641 /nfs/dbraw/zinc/62/46/41/345624641.db2.gz UQDHWJSOFHCLDH-UHFFFAOYSA-N 1 1 199.681 2.917 20 0 AFADMO C[C@@H]1C[N@@H+]([C@@H]2C=CCCC2)C[C@@H]1C 306824927 345639475 /nfs/dbraw/zinc/63/94/75/345639475.db2.gz VQELLROJCIAFHJ-GRYCIOLGSA-N 1 1 179.307 2.683 20 0 AFADMO C[C@@H]1C[N@@H+]([C@H]2C=CCCC2)C[C@@H]1C 306824929 345639534 /nfs/dbraw/zinc/63/95/34/345639534.db2.gz VQELLROJCIAFHJ-TUAOUCFPSA-N 1 1 179.307 2.683 20 0 AFADMO C[C@H](F)CC[N@H+]1CCCC2(CC2)C1 306825598 345640040 /nfs/dbraw/zinc/64/00/40/345640040.db2.gz XHFOVNODJXNSJO-JTQLQIEISA-N 1 1 185.286 2.611 20 0 AFADMO C[N@@H+](Cc1cccs1)C1CCC1 306847478 345654852 /nfs/dbraw/zinc/65/48/52/345654852.db2.gz LGLKGKYGUOFENJ-UHFFFAOYSA-N 1 1 181.304 2.732 20 0 AFADMO C[N@H+]1CC[C@@H](CSC2CCCC2)C1 306853736 345658500 /nfs/dbraw/zinc/65/85/00/345658500.db2.gz UETQYBYMVYQAJL-SNVBAGLBSA-N 1 1 199.363 2.614 20 0 AFADMO C[N@H+]1CC[C@H](CSC2CCCC2)C1 306853735 345658537 /nfs/dbraw/zinc/65/85/37/345658537.db2.gz UETQYBYMVYQAJL-JTQLQIEISA-N 1 1 199.363 2.614 20 0 AFADMO CCC[N@H+]1CCC[C@H](CC)CC1 306857308 345660788 /nfs/dbraw/zinc/66/07/88/345660788.db2.gz YEMAKYHAKIYTFG-NSHDSACASA-N 1 1 169.312 2.909 20 0 AFADMO CCC[N@H+]1CCC[C@@H](CC)CC1 306857307 345660889 /nfs/dbraw/zinc/66/08/89/345660889.db2.gz YEMAKYHAKIYTFG-LLVKDONJSA-N 1 1 169.312 2.909 20 0 AFADMO CC1(C)CC[N@@H+](CC2CCCC2)C1 306864437 345667039 /nfs/dbraw/zinc/66/70/39/345667039.db2.gz KILRZEBNKJJEGN-UHFFFAOYSA-N 1 1 181.323 2.909 20 0 AFADMO C[C@H]1CCCC[N@@H+]1Cc1cscn1 306871471 345670799 /nfs/dbraw/zinc/67/07/99/345670799.db2.gz XIDRRJLNQVOUMW-VIFPVBQESA-N 1 1 196.319 2.518 20 0 AFADMO C[C@H]1CCCC[N@H+]1Cc1cscn1 306871471 345670801 /nfs/dbraw/zinc/67/08/01/345670801.db2.gz XIDRRJLNQVOUMW-VIFPVBQESA-N 1 1 196.319 2.518 20 0 AFADMO C[C@H]1CC[N@@H+](CC2CCCC2)[C@H]1C 306877971 345674781 /nfs/dbraw/zinc/67/47/81/345674781.db2.gz IHLFGNLTBVERTN-QWRGUYRKSA-N 1 1 181.323 2.907 20 0 AFADMO C[C@H]1CC[N@@H+](CC2CCCC2)[C@@H]1C 306877974 345674887 /nfs/dbraw/zinc/67/48/87/345674887.db2.gz IHLFGNLTBVERTN-WDEREUQCSA-N 1 1 181.323 2.907 20 0 AFADMO C[C@H]1[C@H](C)CC[N@H+]1CC1CCCC1 306877969 345674896 /nfs/dbraw/zinc/67/48/96/345674896.db2.gz IHLFGNLTBVERTN-MNOVXSKESA-N 1 1 181.323 2.907 20 0 AFADMO C[C@@H]1CC[N@@H+](CC2CCCC2)[C@@H]1C 306877966 345674970 /nfs/dbraw/zinc/67/49/70/345674970.db2.gz IHLFGNLTBVERTN-GHMZBOCLSA-N 1 1 181.323 2.907 20 0 AFADMO C[Si](C)(C)C[N@H+]1CC2CCC1CC2 306882185 345678879 /nfs/dbraw/zinc/67/88/79/345678879.db2.gz NBGBRWINAMSTDL-UHFFFAOYSA-N 1 1 197.398 2.738 20 0 AFADMO CCCC[N@H+]1CCS[C@H](C)[C@H]1C 306886317 345682558 /nfs/dbraw/zinc/68/25/58/345682558.db2.gz SHIMTXNHYXJTAZ-NXEZZACHSA-N 1 1 187.352 2.612 20 0 AFADMO CCCC[N@H+]1CCS[C@H](C)[C@@H]1C 306886319 345682613 /nfs/dbraw/zinc/68/26/13/345682613.db2.gz SHIMTXNHYXJTAZ-VHSXEESVSA-N 1 1 187.352 2.612 20 0 AFADMO CCCC[N@H+]1CCS[C@@H](C)[C@H]1C 306886320 345682733 /nfs/dbraw/zinc/68/27/33/345682733.db2.gz SHIMTXNHYXJTAZ-ZJUUUORDSA-N 1 1 187.352 2.612 20 0 AFADMO C[N@@H+](CC1CCCC1)[C@H]1CCSC1 306888468 345685438 /nfs/dbraw/zinc/68/54/38/345685438.db2.gz WCKINCCFNAAURK-NSHDSACASA-N 1 1 199.363 2.614 20 0 AFADMO C[N@@H+](CC1CCCC1)[C@@H]1CCSC1 306888467 345685563 /nfs/dbraw/zinc/68/55/63/345685563.db2.gz WCKINCCFNAAURK-LLVKDONJSA-N 1 1 199.363 2.614 20 0 AFADMO CC[N@H+]1[C@H](C)C[C@H]2CCCC[C@H]21 306918650 345698001 /nfs/dbraw/zinc/69/80/01/345698001.db2.gz CTYCJUITQGMSMS-GMTAPVOTSA-N 1 1 167.296 2.659 20 0 AFADMO CC[N@H+]1[C@H](C)C[C@@H]2CCCC[C@H]21 306918653 345698012 /nfs/dbraw/zinc/69/80/12/345698012.db2.gz CTYCJUITQGMSMS-OUAUKWLOSA-N 1 1 167.296 2.659 20 0 AFADMO Cc1cc(Cn2cc[nH+]c2C)cs1 306922536 345700024 /nfs/dbraw/zinc/70/00/24/345700024.db2.gz VRRSMDIPHFSRJT-UHFFFAOYSA-N 1 1 192.287 2.610 20 0 AFADMO CSC1(C[N@H+]2CC[C@H](C)C2)CCC1 306924196 345700683 /nfs/dbraw/zinc/70/06/83/345700683.db2.gz IOLONNSYTRJDJY-JTQLQIEISA-N 1 1 199.363 2.614 20 0 AFADMO CSC1(C[N@H+]2CC[C@@H](C)C2)CCC1 306924197 345700742 /nfs/dbraw/zinc/70/07/42/345700742.db2.gz IOLONNSYTRJDJY-SNVBAGLBSA-N 1 1 199.363 2.614 20 0 AFADMO CC[C@]1(C)CCC[N@H+](C(C)C)C1 306925487 345701964 /nfs/dbraw/zinc/70/19/64/345701964.db2.gz MJMRZBGUHAGSOF-LLVKDONJSA-N 1 1 169.312 2.907 20 0 AFADMO CC[C@@]1(C)CCC[N@H+](C(C)C)C1 306925488 345701994 /nfs/dbraw/zinc/70/19/94/345701994.db2.gz MJMRZBGUHAGSOF-NSHDSACASA-N 1 1 169.312 2.907 20 0 AFADMO CC[C@H]1C[C@H](C)C[N@H+]1CC1CCC1 306926989 345702680 /nfs/dbraw/zinc/70/26/80/345702680.db2.gz RWIQLPQXHIEVFQ-JQWIXIFHSA-N 1 1 181.323 2.907 20 0 AFADMO CC[C@@H]1C[C@H](C)C[N@H+]1CC1CCC1 306926988 345702723 /nfs/dbraw/zinc/70/27/23/345702723.db2.gz RWIQLPQXHIEVFQ-CMPLNLGQSA-N 1 1 181.323 2.907 20 0 AFADMO CC[C@H]1C[C@@H](C)C[N@H+]1CC1CCC1 306926990 345702747 /nfs/dbraw/zinc/70/27/47/345702747.db2.gz RWIQLPQXHIEVFQ-PWSUYJOCSA-N 1 1 181.323 2.907 20 0 AFADMO CC[C@@H]1C[C@@H](C)C[N@H+]1CC1CCC1 306926991 345702786 /nfs/dbraw/zinc/70/27/86/345702786.db2.gz RWIQLPQXHIEVFQ-ZYHUDNBSSA-N 1 1 181.323 2.907 20 0 AFADMO C[C@H]1CCC[N@@H+](CCC2CC2)C1 306973917 345727716 /nfs/dbraw/zinc/72/77/16/345727716.db2.gz XSGQRUVYYMXNNC-JTQLQIEISA-N 1 1 167.296 2.518 20 0 AFADMO CC(C)[C@H]1CCCC[N@@H+]1CC(F)F 306974881 345728488 /nfs/dbraw/zinc/72/84/88/345728488.db2.gz YSBYKKYFWTUWQL-SECBINFHSA-N 1 1 191.265 2.762 20 0 AFADMO CC(C)[C@@H]1CCCC[N@@H+]1CC(F)F 306974882 345728469 /nfs/dbraw/zinc/72/84/69/345728469.db2.gz YSBYKKYFWTUWQL-VIFPVBQESA-N 1 1 191.265 2.762 20 0 AFADMO CC(C)[C@@H]1CCCC[N@H+]1CC(F)F 306974882 345728474 /nfs/dbraw/zinc/72/84/74/345728474.db2.gz YSBYKKYFWTUWQL-VIFPVBQESA-N 1 1 191.265 2.762 20 0 AFADMO CC(C)[C@H]1CCCC[N@H+]1CC(F)F 306974881 345728490 /nfs/dbraw/zinc/72/84/90/345728490.db2.gz YSBYKKYFWTUWQL-SECBINFHSA-N 1 1 191.265 2.762 20 0 AFADMO C[C@H]1CCCN1c1cc[nH+]cc1Cl 306993699 345740076 /nfs/dbraw/zinc/74/00/76/345740076.db2.gz LJZNJRBAUACLKF-QMMMGPOBSA-N 1 1 196.681 2.724 20 0 AFADMO CCC[N@@H+](C)C1CCC(F)(F)CC1 306994773 345740447 /nfs/dbraw/zinc/74/04/47/345740447.db2.gz OIVVBJDEKJOIIV-UHFFFAOYSA-N 1 1 191.265 2.906 20 0 AFADMO CC[C@H](C)[N@H+]1C[C@H]2CCCC[C@H]21 306997374 345741474 /nfs/dbraw/zinc/74/14/74/345741474.db2.gz VZHGMPLEXYMJOT-HBNTYKKESA-N 1 1 167.296 2.659 20 0 AFADMO C[C@H]1CC[N@@H+](CC2CCC2)CCS1 306998368 345742255 /nfs/dbraw/zinc/74/22/55/345742255.db2.gz YBLHQBUFGOTTSH-JTQLQIEISA-N 1 1 199.363 2.614 20 0 AFADMO CC(C)=CC[N@@H+]1CCSCC[C@@H]1C 307003383 345745825 /nfs/dbraw/zinc/74/58/25/345745825.db2.gz DDTYRWGHKRGEFJ-NSHDSACASA-N 1 1 199.363 2.780 20 0 AFADMO CC(C)=CC[N@@H+]1CCSCC[C@H]1C 307003382 345745846 /nfs/dbraw/zinc/74/58/46/345745846.db2.gz DDTYRWGHKRGEFJ-LLVKDONJSA-N 1 1 199.363 2.780 20 0 AFADMO CC1=CCC[N@@H+](C[Si](C)(C)C)C1 307010647 345750507 /nfs/dbraw/zinc/75/05/07/345750507.db2.gz JEKRQXSZEXAQJQ-UHFFFAOYSA-N 1 1 183.371 2.516 20 0 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SFQIZRSDIOBOAZ-RYUDHWBXSA-N 1 1 199.338 2.533 20 0 AFADMO C[C@H]1CC[C@@H](C)[N@H+]1Cc1ccns1 638173524 347476393 /nfs/dbraw/zinc/47/63/93/347476393.db2.gz YGZQJCSBIWAFSH-DTORHVGOSA-N 1 1 196.319 2.516 20 0 AFADMO CC[C@](C)(C[N@H+]1CC[C@H]1C(C)C)OC 638274675 347477392 /nfs/dbraw/zinc/47/73/92/347477392.db2.gz IIDIILBDAZYPGK-NWDGAFQWSA-N 1 1 199.338 2.532 20 0 AFADMO CCC[C@H](C[N@H+]1CC[C@H]1C(C)C)OC 638274780 347477420 /nfs/dbraw/zinc/47/74/20/347477420.db2.gz JNGQGDCMPKICME-NEPJUHHUSA-N 1 1 199.338 2.532 20 0 AFADMO CCC[C@H](C[N@H+]1CC[C@@H]1C(C)C)OC 638274785 347477446 /nfs/dbraw/zinc/47/74/46/347477446.db2.gz JNGQGDCMPKICME-VXGBXAGGSA-N 1 1 199.338 2.532 20 0 AFADMO CCC[C@@H](C[N@H+]1CC[C@@H]1C(C)C)OC 638274782 347477464 /nfs/dbraw/zinc/47/74/64/347477464.db2.gz JNGQGDCMPKICME-NWDGAFQWSA-N 1 1 199.338 2.532 20 0 AFADMO CC[C@@](C)(C[N@H+]1CC[C@@H]1C(C)C)OC 638274674 347477476 /nfs/dbraw/zinc/47/74/76/347477476.db2.gz IIDIILBDAZYPGK-NEPJUHHUSA-N 1 1 199.338 2.532 20 0 AFADMO CC[C@](C)(C[N@H+]1CC[C@@H]1C(C)C)OC 638274677 347477535 /nfs/dbraw/zinc/47/75/35/347477535.db2.gz IIDIILBDAZYPGK-VXGBXAGGSA-N 1 1 199.338 2.532 20 0 AFADMO CCC[C@@H](C[N@H+]1CC[C@H]1C(C)C)OC 638274783 347477568 /nfs/dbraw/zinc/47/75/68/347477568.db2.gz JNGQGDCMPKICME-RYUDHWBXSA-N 1 1 199.338 2.532 20 0 AFADMO CC[C@@](C)(C[N@H+]1CC[C@H]1C(C)C)OC 638274676 347477573 /nfs/dbraw/zinc/47/75/73/347477573.db2.gz IIDIILBDAZYPGK-RYUDHWBXSA-N 1 1 199.338 2.532 20 0 AFADMO CCC[C@H](C[N@@H+](C)C(C)(C)C)OC 639286685 347509351 /nfs/dbraw/zinc/50/93/51/347509351.db2.gz RXTBQKLIDLSEEU-SNVBAGLBSA-N 1 1 187.327 2.532 20 0 AFADMO CC[C@@](C)(C[N@@H+](C)C(C)(C)C)OC 639285230 347509362 /nfs/dbraw/zinc/50/93/62/347509362.db2.gz CAEKXEXDYNDUNK-NSHDSACASA-N 1 1 187.327 2.532 20 0 AFADMO CC[C@](C)(C[N@@H+](C)C(C)(C)C)OC 639285229 347509449 /nfs/dbraw/zinc/50/94/49/347509449.db2.gz CAEKXEXDYNDUNK-LLVKDONJSA-N 1 1 187.327 2.532 20 0 AFADMO CCC[C@@H](C[N@@H+](C)C(C)(C)C)OC 639286684 347509459 /nfs/dbraw/zinc/50/94/59/347509459.db2.gz RXTBQKLIDLSEEU-JTQLQIEISA-N 1 1 187.327 2.532 20 0 AFADMO CCC[N@@H+](Cc1ccns1)C(C)C 639313012 347510300 /nfs/dbraw/zinc/51/03/00/347510300.db2.gz QDRAVSIJUCNKOX-UHFFFAOYSA-N 1 1 198.335 2.764 20 0 AFADMO CC1(C)C[NH+](Cc2ccccc2F)C1 639406591 347516610 /nfs/dbraw/zinc/51/66/10/347516610.db2.gz RJCUPYHFJSMYAV-UHFFFAOYSA-N 1 1 193.265 2.668 20 0 AFADMO CCCC[N@@H+](CC)C[C@H]1CCO[C@H]1C 639436953 347517397 /nfs/dbraw/zinc/51/73/97/347517397.db2.gz QEGJKBFOINOXCI-NWDGAFQWSA-N 1 1 199.338 2.533 20 0 AFADMO CCCC[N@@H+](CC)C[C@H]1CCO[C@@H]1C 639436955 347517542 /nfs/dbraw/zinc/51/75/42/347517542.db2.gz QEGJKBFOINOXCI-VXGBXAGGSA-N 1 1 199.338 2.533 20 0 AFADMO CCCC[N@@H+](CC)C[C@@H]1CCO[C@@H]1C 639436952 347517545 /nfs/dbraw/zinc/51/75/45/347517545.db2.gz QEGJKBFOINOXCI-NEPJUHHUSA-N 1 1 199.338 2.533 20 0 AFADMO CCCC[N@@H+](CC)C[C@@H]1CCO[C@H]1C 639436954 347517588 /nfs/dbraw/zinc/51/75/88/347517588.db2.gz QEGJKBFOINOXCI-RYUDHWBXSA-N 1 1 199.338 2.533 20 0 AFADMO CCC[C@H](C)[N@@H+](C)C[C@@H]1CCO[C@H]1C 639446757 347517966 /nfs/dbraw/zinc/51/79/66/347517966.db2.gz BGULAHYNBROIBE-SRVKXCTJSA-N 1 1 199.338 2.532 20 0 AFADMO CCC[C@H](C)[N@@H+](C)C[C@H]1CCO[C@H]1C 639446755 347518083 /nfs/dbraw/zinc/51/80/83/347518083.db2.gz BGULAHYNBROIBE-SDDRHHMPSA-N 1 1 199.338 2.532 20 0 AFADMO CCC(C)(C)[N@@H+](C)C[C@H]1CCO[C@H]1C 639530831 347522284 /nfs/dbraw/zinc/52/22/84/347522284.db2.gz LNYUBOFZLGGTKA-WDEREUQCSA-N 1 1 199.338 2.532 20 0 AFADMO CCC(C)(C)[N@@H+](C)C[C@@H]1CCO[C@H]1C 639530830 347522493 /nfs/dbraw/zinc/52/24/93/347522493.db2.gz LNYUBOFZLGGTKA-QWRGUYRKSA-N 1 1 199.338 2.532 20 0 AFADMO CCC(C)(C)[N@@H+](C)C[C@@H]1CCO[C@@H]1C 639530829 347522603 /nfs/dbraw/zinc/52/26/03/347522603.db2.gz LNYUBOFZLGGTKA-MNOVXSKESA-N 1 1 199.338 2.532 20 0 AFADMO CCC(C)(C)[N@@H+](C)C[C@H]1CCO[C@@H]1C 639530828 347522739 /nfs/dbraw/zinc/52/27/39/347522739.db2.gz LNYUBOFZLGGTKA-GHMZBOCLSA-N 1 1 199.338 2.532 20 0 AFADMO CCC[N@@H+](C[C@H]1CCO[C@@H]1C)C(C)C 639750115 347533495 /nfs/dbraw/zinc/53/34/95/347533495.db2.gz TYBYPOXBUIIRPW-VXGBXAGGSA-N 1 1 199.338 2.532 20 0 AFADMO CCC[N@@H+](C[C@@H]1CCO[C@H]1C)C(C)C 639750114 347533581 /nfs/dbraw/zinc/53/35/81/347533581.db2.gz TYBYPOXBUIIRPW-RYUDHWBXSA-N 1 1 199.338 2.532 20 0 AFADMO CCC[N@@H+](C[C@H]1CCO[C@H]1C)C(C)C 639750113 347533623 /nfs/dbraw/zinc/53/36/23/347533623.db2.gz TYBYPOXBUIIRPW-NWDGAFQWSA-N 1 1 199.338 2.532 20 0 AFADMO CCC[N@@H+](C[C@@H]1CCO[C@@H]1C)C(C)C 639750112 347533898 /nfs/dbraw/zinc/53/38/98/347533898.db2.gz TYBYPOXBUIIRPW-NEPJUHHUSA-N 1 1 199.338 2.532 20 0 AFADMO CC[C@H](C)[N@@H+](CC)C[C@@H]1CCO[C@H]1C 639783878 347534565 /nfs/dbraw/zinc/53/45/65/347534565.db2.gz FEICVIHKTZLFGQ-SRVKXCTJSA-N 1 1 199.338 2.532 20 0 AFADMO CC[C@H](C)[N@@H+](CC)C[C@H]1CCO[C@H]1C 639783877 347534604 /nfs/dbraw/zinc/53/46/04/347534604.db2.gz FEICVIHKTZLFGQ-SDDRHHMPSA-N 1 1 199.338 2.532 20 0 AFADMO CC[C@H](C)[N@@H+](CC)C[C@H]1CCO[C@@H]1C 639783876 347534749 /nfs/dbraw/zinc/53/47/49/347534749.db2.gz FEICVIHKTZLFGQ-QJPTWQEYSA-N 1 1 199.338 2.532 20 0 AFADMO CC[C@H](C)[N@@H+](CC)Cc1ccns1 639783627 347534976 /nfs/dbraw/zinc/53/49/76/347534976.db2.gz ISOVBQOCFBZALV-VIFPVBQESA-N 1 1 198.335 2.764 20 0 AFADMO CC[C@@H](C)[N@@H+](CC)Cc1ccns1 639783625 347535008 /nfs/dbraw/zinc/53/50/08/347535008.db2.gz ISOVBQOCFBZALV-SECBINFHSA-N 1 1 198.335 2.764 20 0 AFADMO CC[N@H+]1CC(C)(C)[C@H]1c1ccco1 639925555 347540141 /nfs/dbraw/zinc/54/01/41/347540141.db2.gz BIWUDYBAFDRTEN-SNVBAGLBSA-N 1 1 179.263 2.682 20 0 AFADMO CC[N@H+]1CC(C)(C)[C@@H]1c1ccco1 639925554 347540148 /nfs/dbraw/zinc/54/01/48/347540148.db2.gz BIWUDYBAFDRTEN-JTQLQIEISA-N 1 1 179.263 2.682 20 0 AFADMO CC[N@@H+](C)[C@@H](C)c1ccc(OC)cc1 641903023 347585956 /nfs/dbraw/zinc/58/59/56/347585956.db2.gz SPRAXNBDMWAAHY-JTQLQIEISA-N 1 1 193.290 2.708 20 0 AFADMO CC[N@@H+](C)[C@H](C)c1ccc(F)c(F)c1 641854150 347586049 /nfs/dbraw/zinc/58/60/49/347586049.db2.gz LITZXTHFZSBSAS-MRVPVSSYSA-N 1 1 199.244 2.978 20 0 AFADMO CC[N@@H+](C)[C@@H](C)c1ccc(F)c(F)c1 641854157 347586136 /nfs/dbraw/zinc/58/61/36/347586136.db2.gz LITZXTHFZSBSAS-QMMMGPOBSA-N 1 1 199.244 2.978 20 0 AFADMO CC[N@@H+](C)[C@H](C)c1ccc(OC)cc1 641903024 347586376 /nfs/dbraw/zinc/58/63/76/347586376.db2.gz SPRAXNBDMWAAHY-SNVBAGLBSA-N 1 1 193.290 2.708 20 0 AFADMO CC(C)C[N@@H+](Cc1ccco1)C1CC1 641979914 347587346 /nfs/dbraw/zinc/58/73/46/347587346.db2.gz LMJIQIHOBVBINA-UHFFFAOYSA-N 1 1 193.290 2.900 20 0 AFADMO CCCC[N@@H+](CC)Cc1cc(C)no1 641979609 347587365 /nfs/dbraw/zinc/58/73/65/347587365.db2.gz OWULDUKQCIHHJL-UHFFFAOYSA-N 1 1 196.294 2.605 20 0 AFADMO CCC[N@@H+](CC(C)C)CC1CC1 641979563 347587469 /nfs/dbraw/zinc/58/74/69/347587469.db2.gz CBEGIKQKZGOIAF-UHFFFAOYSA-N 1 1 169.312 2.764 20 0 AFADMO CC(C)[N@@H+](Cc1ccco1)C1CC1 641979930 347587635 /nfs/dbraw/zinc/58/76/35/347587635.db2.gz ONBYQOKWTMRDMJ-UHFFFAOYSA-N 1 1 179.263 2.652 20 0 AFADMO C[C@@H]([N@@H+](C)C[C@@H]1CCCO1)C(C)(C)C 642095061 347588585 /nfs/dbraw/zinc/58/85/85/347588585.db2.gz JVRPDKWPQJQSKJ-MNOVXSKESA-N 1 1 199.338 2.532 20 0 AFADMO CC[N@@H+](Cc1cccs1)C1CC1 642094182 347588742 /nfs/dbraw/zinc/58/87/42/347588742.db2.gz HUBLSLFYUBZWLG-UHFFFAOYSA-N 1 1 181.304 2.732 20 0 AFADMO CC(C)C[N@@H+](CCOC(C)C)C1CC1 642094260 347588761 /nfs/dbraw/zinc/58/87/61/347588761.db2.gz SSTWSADQTSLNIF-UHFFFAOYSA-N 1 1 199.338 2.532 20 0 AFADMO C[C@H]([N@@H+](C)C[C@@H]1CCCO1)C(C)(C)C 642095063 347588819 /nfs/dbraw/zinc/58/88/19/347588819.db2.gz JVRPDKWPQJQSKJ-QWRGUYRKSA-N 1 1 199.338 2.532 20 0 AFADMO CC[N@@H+](CCC(C)C)C1CC1 642094149 347588875 /nfs/dbraw/zinc/58/88/75/347588875.db2.gz XVJHHUXPOGSZDM-UHFFFAOYSA-N 1 1 155.285 2.517 20 0 AFADMO C[C@H]([N@@H+](C)C[C@H]1CCCO1)C(C)(C)C 642095064 347588912 /nfs/dbraw/zinc/58/89/12/347588912.db2.gz JVRPDKWPQJQSKJ-WDEREUQCSA-N 1 1 199.338 2.532 20 0 AFADMO C[C@H]([N@@H+](C)Cc1ccno1)C(C)(C)C 642103061 347589556 /nfs/dbraw/zinc/58/95/56/347589556.db2.gz CEPTYJKCQZRHNO-VIFPVBQESA-N 1 1 196.294 2.541 20 0 AFADMO CC[N@@H+](Cc1cccc(F)c1)C1CC1 642095760 347589480 /nfs/dbraw/zinc/58/94/80/347589480.db2.gz ZVQHNMISELSVBF-UHFFFAOYSA-N 1 1 193.265 2.810 20 0 AFADMO CC[N@@H+](Cc1cccc(C)c1)C1CC1 642095743 347589541 /nfs/dbraw/zinc/58/95/41/347589541.db2.gz WITDYOYOOHGMIH-UHFFFAOYSA-N 1 1 189.302 2.979 20 0 AFADMO CC[N@@H+](CCc1ccccc1)C1CC1 642095742 347589663 /nfs/dbraw/zinc/58/96/63/347589663.db2.gz VEHRGLUPAGLMPN-UHFFFAOYSA-N 1 1 189.302 2.713 20 0 AFADMO CC[N@@H+](Cc1ccc(C)cc1)C1CC1 642097360 347589705 /nfs/dbraw/zinc/58/97/05/347589705.db2.gz HOEDHKQZMSSSST-UHFFFAOYSA-N 1 1 189.302 2.979 20 0 AFADMO C[N@@H+](CCCc1ccccc1)C1CC1 642120943 347589747 /nfs/dbraw/zinc/58/97/47/347589747.db2.gz HDUIQYDAWXGSJZ-UHFFFAOYSA-N 1 1 189.302 2.713 20 0 AFADMO Cc1ccc(C)c(C[N@H+](C)C2CC2)c1 642189479 347590143 /nfs/dbraw/zinc/59/01/43/347590143.db2.gz NJIVFYVFQVUCPM-UHFFFAOYSA-N 1 1 189.302 2.898 20 0 AFADMO CCCC[N@@H+](CCOC(C)C)C1CC1 642189516 347590245 /nfs/dbraw/zinc/59/02/45/347590245.db2.gz IEUBQRRGBBRQKN-UHFFFAOYSA-N 1 1 199.338 2.676 20 0 AFADMO CCCC[N@@H+](CC)Cc1cccnc1 642187975 347590304 /nfs/dbraw/zinc/59/03/04/347590304.db2.gz FTHWXMDJWLLLPY-UHFFFAOYSA-N 1 1 192.306 2.704 20 0 AFADMO CCC[C@H](C)[N@@H+](C)C[C@@H]1CCCCO1 642253338 347591795 /nfs/dbraw/zinc/59/17/95/347591795.db2.gz CQZSISKGJPYBIT-RYUDHWBXSA-N 1 1 199.338 2.676 20 0 AFADMO CC(C)[C@H](C)[N@@H+](C)C[C@H]1CCCCO1 642253284 347591837 /nfs/dbraw/zinc/59/18/37/347591837.db2.gz XQPKSUGUPXVYQK-NWDGAFQWSA-N 1 1 199.338 2.532 20 0 AFADMO CC[C@H]1CCC[N@@H+](CCOC(C)C)C1 642252672 347591860 /nfs/dbraw/zinc/59/18/60/347591860.db2.gz KJBMYZHLCIXYBK-LBPRGKRZSA-N 1 1 199.338 2.533 20 0 AFADMO CCC[C@@H](C)[N@@H+](C)Cc1cc(C)on1 642253536 347591931 /nfs/dbraw/zinc/59/19/31/347591931.db2.gz UDEIAPHMFKCDJB-SECBINFHSA-N 1 1 196.294 2.603 20 0 AFADMO CC(C)[C@H](C)[N@@H+](C)C[C@@H]1CCCCO1 642253285 347591961 /nfs/dbraw/zinc/59/19/61/347591961.db2.gz XQPKSUGUPXVYQK-RYUDHWBXSA-N 1 1 199.338 2.532 20 0 AFADMO 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